Metabolite Empagliflozin-6-glucuronide

Name

Empagliflozin-6-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 627.04
Monoisotopic: 626.1766189

Chemical Formula

C₂₉H₃₅ClO₁₃

InChI Key

DGBXJHMZYATBFX-ZXDWIFNYSA-N

InChI

InChI=1S/C29H35ClO13/c30-18-6-3-14(10-15(18)9-13-1-4-16(5-2-13)41-17-7-8-39-11-17)26-23(34)21(32)20(31)19(42-26)12-40-29-25(36)22(33)24(35)27(43-29)28(37)38/h1-6,10,17,19-27,29,31-36H,7-9,11-12H2,(H,37,38)/t17-,19+,20+,21-,22-,23+,24-,25+,26-,27-,29?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-{[(2R,3S,4R,5R,6S)-6-[4-chloro-3-({4-[(3S)-oxolan-3-yloxy]phenyl}methyl)phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(COC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1

Reactions

Empagliflozin

Empagliflozin-6-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a70-2113089000-dca9968bc61e5850ae9b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-016r-9101176000-3e8b4db042fb575d9d0d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-057i-0314095000-e8344c2585efe96a0890
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-6001292000-1d83bffe1faedb47ea95
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03e9-2054292000-b83c51719e06b77b232f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0563-9032040000-1398fba2eda5e49bb13a

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	226.08197	predicted	DeepCCS 1.0 (2019)
[M+H]+	227.80568	predicted	DeepCCS 1.0 (2019)
[M+Na]+	234.40602	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.3 mg/mL	ALOGPS
logP	1	ALOGPS
logP	0.2	Chemaxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.18	Chemaxon
pKa (Strongest Basic)	-3.6	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	13	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	204.83 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	146.07 m³·mol^-1	Chemaxon
Polarizability	60.03 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Empagliflozin-6-glucuronide

Structure for Empagliflozin-6-glucuronide

Collision Cross Sections (CCS)